Hologram QSAR study on the electrophoretic mobility of aromatic acids

Abstract

The quantitative structure property relationship (QSPR) for the electrophoretic mobility of aromatic acids was investigated. Hologram QSAR (HQSAR) method was used to build the QSPR model. The fragment parameters of the developed HQSAR model are fragment size: 2–5; fragment length: 307; fragment distinctions: atoms, bonds and connections. The predictive ability of the developed model was assessed with external test validation and leave-one-out cross validation. The results of the two validations demonstrate that the developed HQSAR model is practicable for describing the quantitative relationship between the hologram information and electrophoretic mobility of the investigated aromatic acids. And the contribution map of the developed HQSAR model can graphically illustrate the influence of molecular structure on the electrophoretic mobility of the investigated aromatic acids. Obviously, HQSAR method is fast, practicable and promising for predicting and studying the electrophoretic mobility of aromatic acids.